CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10836 (4785)

Formula C₁₅H₁₂O₆

MW 288.26

InChIKey CRBYNQCDRNZCNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 2.1107

PSA 118.22

MR 76.3635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.85511

PM7_Total_Energy_ev -3775.56768

PM7_Electronic_Energy_ev -23395.28146

PM7_Dipole_Debye 4.33458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 298.72

PM7_COSMO_Volue_cubic_ang 316.67

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 8.005

PM7_Global_Hardness_ev 4.0025

PM7_Global_Softness_ev 0.24984384759525297

PM7_Chemical_Potential_ev -5.0045

PM7_Electronigativity_ev 5.0045

PM7_Back_Donation_Energy_ev -1.000625

PM7_Electrophilicity_ev 3.1286721111805122

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2O)O)O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O

InChI 1/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H

InChI_3D 1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+

AuxInfo 1/0/N:1,13,2,14,3,4,5,6,10,8,15,9,11,12,7,19,17,16,18,20,21/E:(6,7)(13,14)(20,21)/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;d15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0667,.4848,0;5.2057,1.9912,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;0,2.0104,0;6.074,1.4848,0;5.1999,-.014,0;4.3301,1.4976,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;6.9429,1.9797,0;5.197,-1.0139,0;3.4663,2.0014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4986,.2329,0;5.2094,2.4912,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;7.3745,1.7272,0;4.7632,-1.2627,0;3.4685,2.5014,0;

Duplicates ChEBI10836;ChEBI48967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.sdf

Formula	C₁₅H₁₂O₆
MW	288.26
InChIKey	CRBYNQCDRNZCNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	2.1107
PSA	118.22
MR	76.3635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.85511
PM7_Total_Energy_ev	-3775.56768
PM7_Electronic_Energy_ev	-23395.28146
PM7_Dipole_Debye	4.33458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	298.72
PM7_COSMO_Volue_cubic_ang	316.67
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	8.005
PM7_Global_Hardness_ev	4.0025
PM7_Global_Softness_ev	0.24984384759525297
PM7_Chemical_Potential_ev	-5.0045
PM7_Electronigativity_ev	5.0045
PM7_Back_Donation_Energy_ev	-1.000625
PM7_Electrophilicity_ev	3.1286721111805122
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2O)O)O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O
InChI	1/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H
InChI_3D	1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+
AuxInfo	1/0/N:1,13,2,14,3,4,5,6,10,8,15,9,11,12,7,19,17,16,18,20,21/E:(6,7)(13,14)(20,21)/rA:33nCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;d15;s8;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s14;s17;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,1.5027,0;6.0667,.4848,0;5.2057,1.9912,0;.8675,.4975,0;4.3316,.4925,0;-.8675,1.5027,0;0,2.0104,0;6.074,1.4848,0;5.1999,-.014,0;4.3301,1.4976,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;3.4634,-1.0063,0;-1.735,2.0001,0;0,3.0104,0;6.9429,1.9797,0;5.197,-1.0139,0;3.4663,2.0014,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.4986,.2329,0;5.2094,2.4912,0;1.7321,-.5038,0;2.6003,.995,0;-2.1673,1.7489,0;-.433,3.2604,0;7.3745,1.7272,0;4.7632,-1.2627,0;3.4685,2.5014,0;
Duplicates	ChEBI10836;ChEBI48967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10836.sdf